5765244
  -OEChem-04262402083D

 51 53  0     0  0  0  0  0  0999 V2000
    4.7912   -1.2008    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    2.4204   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -0.6085    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    0.1049   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.7187   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.1782   -0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    3.6989    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    3.7309   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.3920    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    2.2266   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.3500    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    2.1410   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    1.1259   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.0192   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.1429    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.0227    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5732   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.6095   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.7374    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.0603   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    1.1286    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -2.7083   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -2.7742    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -4.0700   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -4.1358    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300   -0.0529    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -4.7837   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -1.0819    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -2.2239    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    4.5226    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    3.8852    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    4.6999   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    3.6075   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    2.4846    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    3.0303   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    1.4663    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8957   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6247    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.8501   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    2.6335   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    2.1367    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.1698   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.3040    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -4.5745   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.6904    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1299   -0.1432    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -5.8434   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -2.1502    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -1.9212    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -2.5472    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -3.0900    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5765244

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
100
104
34
23
128
85
55
114
117
101
33
22
113
61
134
110
105
36
107
77
87
50
129
16
28
135
19
67
118
40
37
99
21
132
59
76
25
103
39
108
109
126
102
78
72
119
35
122
57
29
83
88
45
56
17
127
136
12
97
93
84
27
116
73
42
64
124
30
4
86
115
90
75
58
48
123
92
96
65
70
80
47
52
41
38
6
60
5
98
120
11
26
133
53
54
69
91
89
9
63
18
24
125
82
46
112
51
68
15
49
131
111
79
20
94
66
2
106
13
71
44
8
3
7
95
43
14
121
62
32
81
31
130
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 -0.15
11 -0.15
12 0.62
13 0.12
14 -0.15
15 -0.15
16 0.08
17 -0.11
18 0.54
19 0.09
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.01
29 0.28
3 -0.28
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.73
6 -0.54
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 19 21 26 28 rings
6 20 22 23 24 25 27 rings
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0057F87C00000001

> <PUBCHEM_MMFF94_ENERGY>
80.3654

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17913778476846417190
11578080 2 17485918942083417728
11756154 5 18263352604610035746
12422481 6 18410011018524744835
12633257 1 18341323479033663048
12788726 201 16390441610989657541
13140716 1 18412261774413431383
13402501 40 18338238167569792434
13692114 37 18124606533744936351
14114211 80 18270981114666340014
150020 26 18123447407395482082
15775530 1 17900531277819750277
15927050 60 17907022020922514284
16110190 28 18338223990531764008
16728300 4 17679840645292777034
17818456 19 17691127458458661143
19591789 44 18409722950424938660
19930381 70 18267021661261598098
20028762 73 18200871893998820287
20101258 96 17405443108570254351
20739085 24 18335709346792734549
23559900 14 17902235516368331559
392239 28 18341056224878370563
42626532 9 16899905185623192051
465052 167 18187089476815570585
57527358 35 15122070007219034960
653340 110 17261585695889380960

> <PUBCHEM_SHAPE_MULTIPOLES>
563.37
10.05
5.88
1.41
9.74
4.8
-0.19
-2.54
5.42
-3.24
-1.08
-0.19
0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1211.291

> <PUBCHEM_SHAPE_VOLUME>
308.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$